ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H19ClN4O2S — CID 652528

IUPACethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c1-2-26-18(25)13-27-19-23-22-17(24(19)16-9-4-3-5-10-16)12-21-15-8-6-7-14(20)11-15/h3-11,21H,2,12-13H2,1H3
InChIKeyVUWHTICHQFTICB-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 652528) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID652528
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Nameethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c1-2-26-18(25)13-27-19-23-22-17(24(19)16-9-4-3-5-10-16)12-21-15-8-6-7-14(20)11-15/h3-11,21H,2,12-13H2,1H3
InChIKeyVUWHTICHQFTICB-UHFFFAOYSA-N
XLogP4.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

({5-[(3-chloroanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
CID 3167409
{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 651617
Cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 652595
Cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1082178
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-ylthio)acetic ac id
CID 1151080
(4-Chloro-phenyl)-[4-methyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156390
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
{4-Benzyl-5-[(4-chloro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 645914
2-[[5-[(2-Chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
CID 649426
4-{2-[4-(3-Chloro-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 650654
{5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 652479
Cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 656069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 652528) is ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VUWHTICHQFTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-2-26-18(25)13-27-19-23-22-17(24(19)16-9-4-3-5-10-16)12-21-15-8-6-7-14(20)11-15/h3-11,21H,2,12-13H2,1H3.
What are the key properties of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 402.91 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 652528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).